1H-pyrazolo[3,4-c]pyridine

• ChemBase ID: 70695
• Molecular Formular: C6H5N3
• Molecular Mass: 119.124
• Monoisotopic Mass: 119.04834718
• SMILES: c1c2c(ccn1)cn[nH]2
• Canonical SMILES: c1ncc2c(c1)cn[nH]2
• InChI: InChI=1S/C6H5N3/c1-2-7-4-6-5(1)3-8-9-6/h1-4H,(H,8,9)
• InChIKey: KNYHISBJRQVMAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-pyrazolo[3,4-c]pyridine; 2H-pyrazolo[3,4-c]pyridine
• IUPAC Traditional name: 1H-pyrazolo[3,4-c]pyridine; 2H-pyrazolo[3,4-c]pyridine
• Synonyms: 1H-Pyrazolo[3,4-c]pyridine; 6-Aza-1H-indazole; 1H-Pyrazolo[3,4-c]pyridine 95+%; 2H-pyrazolo[3,4-c]pyridine

Database IDs

• CAS Number: 271-47-6
• MDL Number: MFCD00661308
• PubChem SID: 162036408
• PubChem CID: 6451441

CALCULATED PROPERTIES

• Acid pKa: 12.151227
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.07860508
• LogD (pH = 7.4): 0.07862737
• Log P: 0.07863526
• Molar Refractivity: 33.9162 cm^3
• Polarizability: 13.766375 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 0.859

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%